3-[2-fluoro-4-[[1-[2-(2-fluorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid

C28H30F2N2O3 — CID 59368752

IUPAC3-[2-fluoro-4-[[1-[2-(2-fluorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCOc1ccccc1F)CCC2
InChIInChI=1S/C28H30F2N2O3/c1-19-22(18-31-23-12-10-20(25(30)17-23)11-13-27(33)34)9-8-21-5-4-14-32(28(19)21)15-16-35-26-7-3-2-6-24(26)29/h2-3,6-10,12,17,31H,4-5,11,13-16,18H2,1H3,(H,33,34)
InChIKeyPGKHHMMVXLNGFK-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.73
Rot. Bonds10

About 3-[2-fluoro-4-[[1-[2-(2-fluorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid

3-[2-fluoro-4-[[1-[2-(2-fluorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (PubChem CID 59368752) has the molecular formula C28H30F2N2O3 and a molecular weight of 480.56 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[1-[2-(2-fluorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[1-[2-(2-fluorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
PubChem CID59368752
Molecular FormulaC28H30F2N2O3
Molecular Weight480.56 g/mol
Exact Mass480.22
IUPAC Name3-[2-fluoro-4-[[1-[2-(2-fluorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCOc1ccccc1F)CCC2
InChIInChI=1S/C28H30F2N2O3/c1-19-22(18-31-23-12-10-20(25(30)17-23)11-13-27(33)34)9-8-21-5-4-14-32(28(19)21)15-16-35-26-7-3-2-6-24(26)29/h2-3,6-10,12,17,31H,4-5,11,13-16,18H2,1H3,(H,33,34)
InChIKeyPGKHHMMVXLNGFK-UHFFFAOYSA-N
XLogP5.73
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-fluoro-4-[[1-[2-(2-fluorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid with MolForge

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Related Compounds

3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
CID 24808572
2-[4-[4-[4-[[4-Fluoro-2-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064420
2-[4-[4-[4-[[2-(Trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064582
US10676458, Example 11
CID 155818457
US10676458, Example 17
CID 155818458
2-[4-[4-[4-[[2-Fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 66677706
US10336684, Example 25
CID 132114994
US10676458, Example 2
CID 155818453
US10676458, Example 3
CID 155818455
8-Methoxy-1,2,3,4-tetrahydrobenzo[f]quinoline-3-carboxylic acid
CID 307151
3-[3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoic acid;hydrochloride
CID 66549958
2-fluoro-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid;hydrochloride
CID 66551606

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[1-[2-(2-fluorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[1-[2-(2-fluorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (CID 59368752) is 3-[2-fluoro-4-[[1-[2-(2-fluorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[1-[2-(2-fluorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[1-[2-(2-fluorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is Cc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCOc1ccccc1F)CCC2.
What is the InChIKey of 3-[2-fluoro-4-[[1-[2-(2-fluorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The InChIKey is PGKHHMMVXLNGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O3/c1-19-22(18-31-23-12-10-20(25(30)17-23)11-13-27(33)34)9-8-21-5-4-14-32(28(19)21)15-16-35-26-7-3-2-6-24(26)29/h2-3,6-10,12,17,31H,4-5,11,13-16,18H2,1H3,(H,33,34).
What are the key properties of 3-[2-fluoro-4-[[1-[2-(2-fluorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[1-[2-(2-fluorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid has a molecular weight of 480.56 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[1-[2-(2-fluorophenoxy)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 59368752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).